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Symplostatin 2

AlkaPlorer ID: AK009066

Synonym: None

IUPAC Name: (2S,3S)-N-[(2S)-1-[[(2S,5S,8S,15Z,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]-2-(butanoylamino)-3-methylpentanamide

Structure

SMILES: C/C=C1\NC(=O)C(NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](NC(=O)CCC)[C@@H](C)CC)C(C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2C(=O)[C@H](CCC2O)NC1=O

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InChI: InChI=1S/C52H74N8O13S/c1-10-16-40(62)56-43(30(6)11-2)48(67)54-36(25-26-74(9)72)46(65)58-44-31(7)73-52(71)42(29(4)5)57-47(66)38(27-33-19-21-34(61)22-20-33)59(8)51(70)39(28-32-17-14-13-15-18-32)60-41(63)24-23-37(50(60)69)55-45(64)35(12-3)53-49(44)68/h12-15,17-22,29-31,36-39,41-44,61,63H,10-11,16,23-28H2,1-9H3,(H,53,68)(H,54,67)(H,55,64)(H,56,62)(H,57,66)(H,58,65)/b35-12-/t30-,31?,36-,37-,38-,39-,41?,42-,43-,44?,74?/m0/s1

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InChIKey: ZXPCHASEFBWLAG-JXZMSGGVSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Symploca hydnoides Symploca Microcoleaceae Oscillatoriales Cyanophyceae Cyanobacteriota None Bacteria

Properties Information

Molecule Weight: 1051.274

TPSA？: 299.04999999999995

MolLogP？: 0.9739000000000152

Number of H-Donors: 8

Number of H-Acceptors: 13

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information